3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98102 0 1 0 0 0 0 0999 V2000
2.1003 2.8324 -2.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1533 -1.1956 1.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5601 2.9922 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 -0.4161 0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 0.8460 -2.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 1.7780 1.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7862 0.4768 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9684 0.0956 -1.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5724 -0.8484 -0.1191 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0970 -1.2086 -0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6923 0.8465 -0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8480 0.1556 -0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0507 1.0578 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 -0.1978 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 0.1645 0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4178 1.0168 -0.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3281 1.2994 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4131 0.0867 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1292 1.6268 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 -1.9889 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 -2.1535 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 2.1443 -1.1255 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4612 -0.7259 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 -1.4534 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 0.7969 1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7514 -0.9407 1.1925 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3893 -1.9241 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 1.8756 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 1.6285 0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0543 -2.2894 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 0.7423 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 0.8610 1.2369 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8208 0.0676 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 1.4784 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1573 -0.2586 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 -0.5648 3.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 1.9090 3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0104 -0.4660 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 -1.8577 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 -2.9151 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5545 -2.0494 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1250 -3.3246 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 -0.2790 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 0.4773 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3906 0.6734 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 2.0287 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 -0.7948 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 2.1788 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 1.6145 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 2.4819 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 1.0270 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 -2.7373 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 -2.5091 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -1.7813 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 -3.1543 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 2.8960 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -0.0709 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 -1.4550 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -1.2760 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 -2.1617 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 0.3011 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 1.8402 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4492 -0.5451 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 -1.2453 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3514 -2.4376 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 -2.7126 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 2.5908 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3528 2.4779 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 1.4084 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 1.6570 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 -2.8405 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2708 -2.9169 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1579 1.4091 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 -0.4152 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 -0.7218 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0271 1.4619 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7081 2.2689 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2326 -0.0655 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0676 -1.3096 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8056 0.3397 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 3.5582 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 -0.6484 3.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 -1.4494 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 -0.6028 4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 1.8904 3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 1.8477 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 2.8838 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3039 -1.7956 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 3.3398 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 0.2516 -3.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6758 2.6464 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9218 -2.9355 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4190 -2.7253 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6344 -3.9227 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2480 -1.2126 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3972 -4.1324 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9389 -3.6660 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5383 -3.1468 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 81 1 0 0 0 0
2 26 1 0 0 0 0
2 88 1 0 0 0 0
3 29 1 0 0 0 0
3 89 1 0 0 0 0
4 32 1 0 0 0 0
4 38 1 0 0 0 0
5 33 1 0 0 0 0
5 90 1 0 0 0 0
6 34 1 0 0 0 0
6 91 1 0 0 0 0
7 38 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 44 1 0 0 0 0
13 17 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
15 47 1 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
16 33 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 26 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 30 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 31 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 32 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
41 42 1 0 0 0 0
41 95 1 0 0 0 0
42 96 1 0 0 0 0
42 97 1 0 0 0 0
42 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)35(19-37)22(16-30(28,3)4)21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(35)39/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9+/t22-,23+,24+,25-,26-,27-,28-,31-,32-,33+,34+,35-/m0/s1
4.3 InChlKey
ZVFCKHLBNXUAAD-DQGOMBRUSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C)CO)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
